CID 135465850

Chembl138165

Structural Information

Molecular Formula
C9H5ClN4O2
SMILES
C1=CC2=C(C=C1Cl)[N+](=C(C(=[N+]2[O-])N)C#N)[O-]
InChI
InChI=1S/C9H5ClN4O2/c10-5-1-2-6-7(3-5)13(15)8(4-11)9(12)14(6)16/h1-3H,12H2
InChIKey
AABOYDZVDKHWOI-UHFFFAOYSA-N
Compound name
3-amino-7-chloro-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

236.0101 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.01738 157.2
[M+Na]+ 258.99932 168.5
[M-H]- 235.00282 155.7
[M+NH4]+ 254.04392 169.7
[M+K]+ 274.97326 154.3
[M+H-H2O]+ 219.00736 153.0
[M+HCOO]- 281.00830 169.0
[M+CH3COO]- 295.02395 187.7
[M+Na-2H]- 256.98477 164.7
[M]+ 236.00955 149.0
[M]- 236.01065 149.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe